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Summary Geometry Related PDB entries

FL4

Summary

Name:	6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine
Formula:	C18 H12 F2 N4 O
Formal charge:	0
Formula weight:	338.311 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine
OpenEye OEToolkits	1.5.0	6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc4ccc(Oc1ncc2c(n1)nnc2c3ccccc3C)c(F)c4
SMILES_CANONICAL	CACTVS	3.341	Cc1ccccc1c2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23
SMILES	CACTVS	3.341	Cc1ccccc1c2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccccc1c2c3cnc(nc3[nH]n2)Oc4ccc(cc4F)F
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccccc1c2c3cnc(nc3[nH]n2)Oc4ccc(cc4F)F
InChI	InChI	1.03	InChI=1S/C18H12F2N4O/c1-10-4-2-3-5-12(10)16-13-9-21-18(22-17(13)24-23-16)25-15-7-6-11(19)8-14(15)20/h2-9H,1H3,(H,21,22,23,24)
InChIKey	InChI	1.03	MWRHZZFHXSJLGY-UHFFFAOYSA-N

225158

PDB entries from 2024-09-18

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